CID 177294100

C37H27IrN3O-2 — CID 177294100

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c[c-]c3c4ncccc4c4ccccc4c3c12.[Ir]
InChIInChI=1S/C23H13N2O.C14H14N.Ir/c1-13-8-9-18-21-19(26-23(18)25-13)11-10-17-20(21)15-6-3-2-5-14(15)16-7-4-12-24-22(16)17;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h2-9,11-12H,1H3;4-6,8-9H,1-3H3;/q2*-1;/i1D3;1D3,2D3,3D3;
InChIKeyKMCVCJCQWJRROQ-WLIVYMKWSA-N
MW733.93 g/mol
LogP9.42
Rot. Bonds5

About CID 177294100

CID 177294100 (PubChem CID 177294100) has the molecular formula C37H27IrN3O-2 and a molecular weight of 733.93 g/mol.

Molecular Properties

Compound NameCID 177294100
PubChem CID177294100
Molecular FormulaC37H27IrN3O-2
Molecular Weight733.93 g/mol
Exact Mass734.25
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c[c-]c3c4ncccc4c4ccccc4c3c12.[Ir]
InChIInChI=1S/C23H13N2O.C14H14N.Ir/c1-13-8-9-18-21-19(26-23(18)25-13)11-10-17-20(21)15-6-3-2-5-14(15)16-7-4-12-24-22(16)17;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h2-9,11-12H,1H3;4-6,8-9H,1-3H3;/q2*-1;/i1D3;1D3,2D3,3D3;
InChIKeyKMCVCJCQWJRROQ-WLIVYMKWSA-N
XLogP9.42
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.93
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 177294191
CID 177294191
iridium;8-[4-quinolin-8-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 176779527
CID 162777501
CID 162777501
4,5-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2,3,4,5-tetradeuterio-6-(2H-dibenzofuran-2-id-1-yl)pyridine
CID 154587815
iridium;8-[4-naphthalen-2-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 176779222
8-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1-deuteriocyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[5-(1-deuteriocyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tetrakis(iridium);2-methyl-8-[5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tetrakis(4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)
CID 160632922
bis(8-[4-[4-(2,4-dimethylphenyl)-2,3-bis(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tetrakis(iridium);bis(8-[4-[4-[4-methyl-2-(trideuteriomethyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)
CID 160835165
5-(1,1-dideuterio-2,2,3,3-tetramethylbutyl)-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 153286219
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;8-(2,3-dimethylthieno[3,2-b]pyridin-5-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 168828279
tetrakis(2-(3H-dibenzofuran-3-id-4-yl)pyridine);tetrakis(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenyl-5-(trideuteriomethyl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 160684487
[dideuterio-[3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-2-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]-4-pyridinyl]phenyl]methyl]-trimethylsilane;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 168730916
tris(8-[4-[2,4-bis(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);5-tert-butyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tris(iridium);4-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 158894732

Frequently Asked Questions

What is the IUPAC name of CID 177294100?
The IUPAC name of CID 177294100 (CID 177294100) is not available.
What is the SMILES notation for CID 177294100?
The canonical SMILES for CID 177294100 is [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c[c-]c3c4ncccc4c4ccccc4c3c12.[Ir].
What is the InChIKey of CID 177294100?
The InChIKey is KMCVCJCQWJRROQ-WLIVYMKWSA-N. The full InChI is InChI=1S/C23H13N2O.C14H14N.Ir/c1-13-8-9-18-21-19(26-23(18)25-13)11-10-17-20(21)15-6-3-2-5-14(15)16-7-4-12-24-22(16)17;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h2-9,11-12H,1H3;4-6,8-9H,1-3H3;/q2*-1;/i1D3;1D3,2D3,3D3;.
What are the key properties of CID 177294100?
CID 177294100 has a molecular weight of 733.93 g/mol, XLogP of 9.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177294100 is sourced from PubChem (CID 177294100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).